(E)-N'-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide

• ChemBase ID: 2700
• Molecular Formular: C10H11F3N2S
• Molecular Mass: 248.2679496
• Monoisotopic Mass: 248.05950402
• SMILES: N/C(=N\c1ccc(cc1)C(F)(F)F)/SCC
• Canonical SMILES: CCS/C(=N/c1ccc(cc1)C(F)(F)F)/N
• InChI: InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
• InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide
• IUPAC Traditional name: (E)-N'-[4-(trifluoromethyl)phenyl]ethylsulfanylmethanimidamide
• Synonyms: S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea

Database IDs

• PubChem SID: 46505446; 160966149
• PubChem CID: 3311

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9199562
• LogD (pH = 7.4): 3.572316
• Log P: 3.593436
• Molar Refractivity: 62.0244 cm^3
• Polarizability: 21.876812 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -3.85
• Solubility (Water): 3.53e-02 g/l

DETAILS

DrugBank - DB02991

Drug information: experimental